(2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 371976
• 分子式: C15H13N5OS2
• 平均质量: 343.42662
• 单一同位素质量: 343.05615206
• SMILES: c1(nc(on1)CN(Cc1cc2c(nsn2)cc1)C)c1sccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccs1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C15H13N5OS2/c1-20(8-10-4-5-11-12(7-10)19-23-18-11)9-14-16-15(17-21-14)13-3-2-6-22-13/h2-7H,8-9H2,1H3
• InChIKey: MIPQRIJOYKDTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)methyl{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4418902
• LogD (pH = 7.4): 3.6509883
• Log P: 3.7448936
• 摩尔折射率: 101.9398 cm^3
• 极化性: 35.504734 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.93
• LOG S: -2.19
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5